Theoretical Modelling of Propane Partial Oxidation over Titanium Silicalites

Abstract

The selective catalytic oxidation of saturated hydrocarbons with hydrogen peroxide using titanium silicalite (TS-1) as catalyst is one of the most interesting catalytic processes developed recently [1,2]. The growing number of studies on the coordination state of titanium and formation, characterisation and oxidation activity of titanium-peroxo complexes, carried out recently, gave much useful information and interesting speculations about the processes occurring during the catalytic reaction [3]. The particular catalytic properties of titanium silicalites in partial oxidation are usually explained by decrease of the positive charge on peroxide oxygens after coordination to Ti(IV) centers and hydrophobicity of the silicate framework [4–6].